Fostering research and innovation in materials manufacturing for Industry 5.0: The key role of domain intertwining between materials characterization, modelling and data science

Recent advances in materials modelling, characterization and materials informatics suggest that deep integration of such methods can be a crucial aspect of the Industry 5.0 revolution, where the fourth industrial revolution paradigms are combined with the concepts of transition to a sustainable, human-centric and resilient industry. We pose a specific deep integration challenge beyond the ordinary multi-disciplinary modelling/characterization research approach in this short communication with research and innovation as drivers for scientific excellence. Full integration can be achieved by developing com-mon ontologies across different domains, enabling meaningful computational and experimental data integration and interoperability. On this basis, fine-tuning of adaptive materials modelling/characteriza-tion protocols can be achieved and facilitate computational and experimental efforts. Such interoperable and meaningful data combined with advanced data science tools (including machine learning and artifi-cial intelligence) become a powerful asset for materials scientists to extract complex information from the large amount of data generated by last generation characterization techniques. To achieve this ambi-tious goal, significant collaborative actions are needed to develop common, usable, and sharable digital tools that allow for effective and efficient twinning of data and workflows across the different materials modelling and characterization domains.(c) 2022 Published by Elsevier Ltd. This is an open access article under the CC BY-NC-ND license (http:// creativecommons.org/licenses/by-nc-nd/4.0/)

Factors Associated with Immunization Opinion Leadership among Men Who Have Sex with Men in Los Angeles, California

We sought to identify the characteristics of men who have sex with men (MSM) who are opinion leaders on immunization issues and to identify potential opportunities to leverage their influence for vaccine promotion within MSM communities. Using venue-based sampling, we recruited and enrolled MSM living in Los Angeles (N = 520) from December 2016 to February 2017 and evaluated characteristic differences in sociodemographic characteristics, health behaviors, and technology use among those classified as opinion leaders versus those who were not. We also asked respondents about their past receipt of meningococcal serogroups A, C, W, and Y (MenACWY) and meningococcal B (MenB) vaccines, as well as their opinions on the importance of 13 additional vaccines. Multivariable results revealed that non-Hispanic black (aOR = 2.64; 95% CI: 1.17–5.95) and other race/ethnicity (aOR = 2.98; 95% CI: 1.41–6.29) respondents, as well as those with a history of an STI other than HIV (aOR = 1.95; 95% CI: 1.10–3.48), were more likely to be opinion leaders. MenACWY (aOR = 1.92; 95% CI: 1.13–3.25) and MenB (aOR = 3.09; 95% CI: 1.77–5.41) vaccine uptake, and perceived importance for these and seven additional vaccines, were also associated with being an opinion leader. The results suggest that the co-promotion of vaccination and other health promotion initiatives via opinion leaders could be a useful strategy for increasing vaccination among MSM

Real Time Monitoring of NADPH Concentrations in Corynebacterium glutamicum and Escherichia coli via the Genetically Encoded Sensor mBFP

Analyses of intracellular NADPH concentrations are prerequisites for the design of microbial production strains and process optimization. mBFP was described as metagenomics derived, blue fluorescent protein showing NADPH-dependent fluorescence. Characterization of mBFP showed a high specificity for binding of NADPH (KD 0.64 mM) and no binding of NADH, the protein exclusively amplified fluorescence of NADPH. mBFP catalyzed the NADPH-dependent reduction of benzaldehyde and further aldehydes, which fits to its classification as short chain dehydrogenase. For in vivo NADPH analyses a codon-optimized gene for mBFP was introduced into Corynebacterium glutamicum WT and the phosphoglucoisomerase-deficient strain C. glutamicum Δpgi, which accumulates high levels of NADPH. For determination of intracellular NADPH concentrations by mBFP a calibration method with permeabilized cells was developed. By this means an increase of intracellular NADPH concentrations within seconds after the addition of glucose to nutrient-starved cells of both C. glutamicum WT and C. glutamicum Δpgi was observed; as expected the internal NADPH concentration was significantly higher for C. glutamicum Δpgi (0.31 mM) when compared to C. glutamicum WT (0.19 mM). Addition of paraquat to E. coli cells carrying mBFP led as expected to an immediate decrease of intracellular NADPH concentrations, showing the versatile use of mBFP as intracellular sensor

Spinodal-assisted crystallization in polymer melts

Recent experiments in some polymer melts quenched below the melting temperature have reported spinodal kinetics in small-angle x-ray scattering before the emergence of a crystalline structure. To explain these observations we propose that the coupling between density and chain conformation induces a liquid-liquid binodal within the equilibrium liquid-crystalline solid coexistence region. A simple phenomenological theory is developed to illustrate this idea, and several experimentally testable consequences are discussed. Shear is shown to enhance the kinetic role of the hidden binodal

Role of Heme Pocket Water in Allosteric Regulation of Ligand Reactivity in Human Hemoglobin

Water molecules can enter the heme pocket after the escape of ligand from myoglobins and hemoglobins, hydrogen bond with the distal histidine, and introduce steric barriers to ligand rebinding. The photodissociated CO complexes of human hemoglobin and its isolated α and β chains were subjected to spectrokinetic analysis of the effect of heme hydration on ligand rebinding. A strong coupling was observed between heme hydration and quaternary state. This coupling may contribute significantly to the 20–60-fold difference between the R- and T-state bimolecular CO binding rate constants and thus to the modulation of ligand reactivity that is the hallmark of hemoglobin allostery. Heme hydration proceeded over the course of several kinetic phases in the tetramer, including the R to T quaternary transition. An initial 150 ns hydration phase increased the R-state distal pocket water occupancy, n(w)(R), to a level similar to that of the isolated α (~60%) and β (~10%) chains, resulting in a modest barrier to ligand binding. A subsequent phase, concurrent with the first step of the R → T transition, further increased the level of heme hydration, increasing the barrier. The final phase, concurrent with the final step of the allosteric transition, brought the water occupancy of the T-state tetramer, n(w)(T), even higher and close to full occupancy in both the α and β subunits (~90%). This hydration level could present an even larger barrier to ligand binding and contribute significantly to the lower iron reactivity of the T state toward CO

Screening for affective dysregulation in school-aged children: relationship with comprehensive measures of affective dysregulation and related mental disorders

Affective dysregulation (AD) is characterized by irritability, severe temper outbursts, anger, and unpredictable mood swings, and is typically classified as a transdiagnostic entity. A reliable and valid measure is needed to adequately identify children at risk of AD. This study sought to validate a parent-rated screening questionnaire, which is part of the comprehensive Diagnostic Tool for Affective Dysregulation in Children (DADYS-Screen), by analyzing relationships with comprehensive measures of AD and related mental disorders in a community sample of children with and without AD. The sample comprised 1114 children aged 8–12 years and their parents. We used clinical, parent, and child ratings for our analyses. Across all raters, the DADYS-Screen showed large correlations with comprehensive measures of AD. As expected, correlations were stronger for measures of externalizing symptoms than for measures of internalizing symptoms. Moreover, we found negative associations with emotion regulation strategies and health-related quality of life. In receiver operating characteristic (ROC) analyses, the DADYS-Screen adequately identified children with AD and provided an optimal cut-off. We conclude that the DADYS-Screen appears to be a reliable and valid measure to identify school-aged children at risk of AD

Psychometric Properties of the German Version of the Child Post-Traumatic Cognitions Inventory (CPTCI-GER)

Dysfunctional trauma-related cognitions are associated with posttraumatic stress disorder (PTSD). The psychometric properties of the German version of the Child Post-Traumatic Cognitions Inventory (CPTCI-GER) were assessed in a sample of 223 children and adolescents (7–16 years) with a history of different traumatic events. Confirmatory factor analyses supported the original two-factor structure—permanent and disturbing change (CPTCI-PC) and fragile person in a scary world (CPTCI-SW). The total scale and both subscales showed good internal consistency. Participants with PTSD had significantly more dysfunctional trauma-related cognitions than those without PTSD. Dysfunctional posttraumatic cognitions correlated significantly with posttraumatic stress symptoms (PTSS; r = .62), depression (r = .71), and anxiety (r = .67). The CPTCI-GER has good psychometric properties and may facilitate evaluation of treatments and further research on the function of trauma-related cognitions in children and adolescents. (Partial) correlations provide empirical support for the combined DSM-5 symptom cluster negative alterations in cognitions and mood

Prevalence of depression and anxiety in patients with cystic fibrosis and parent caregivers: results of The International Depression Epidemiological Study across nine countries

Background Individuals with chronic diseases and parent caregivers are at increased risk for symptoms of depression and anxiety. Prevalence of psychological symptoms was evaluated in adolescents and adults with cystic fibrosis (CF) and parent caregivers across nine countries. Methods Patients with CF, ages 12 years and older, and caregivers of children with CF, birth to18 years of age, completed measures of depression and anxiety across 154 CF centres in Europe and the USA. Psychological symptoms were compared across countries using χ2. Logistic regression examined extent of comorbid symptoms, predictors of depression and anxiety, and concordance between parent and adolescent symptomatology. Results Psychological symptoms were reported by 6088 patients with CF and 4102 parents. Elevated symptoms of depression were found in 10% of adolescents, 19% of adults, 37% of mothers and 31% of fathers. Elevations in anxiety were found in 22% of adolescents, 32% of adults, 48% of mothers and 36% of fathers. Overall, elevations were 2–3 times those of community samples. Participants reporting elevated anxiety were more likely to report depression (ORs: adolescents=14.97, adults=13.64, mothers=15.52, fathers=9.20). Significant differences in reports of depression and anxiety were found by patient age and parent respondent. Concordance between 1122 parent–teen dyads indicated that adolescents whose parents reported depression were more likely to be elevated on depression (OR=2.32). Similarly, adolescents whose parents reported anxiety were more likely to score in the elevated range on the anxiety measure (OR=2.22). Conclusions Symptoms of depression and anxiety were elevated in both patients with CF and parents across several European countries and the USA. Annual screening of psychological symptoms is recommended for both patients and parents